Crystallography Open Database

Information card for entry 7118269

Preview

Coordinates	7118269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Br N O3
Calculated formula	C27 H24 Br N O3
SMILES	Brc1ccc(cc1)[C@@H]([C@](c1c2c(n(c1)C)cccc2)(c1ccccc1)C(=O)OC)CC=O
Title of publication	An enantioselective three-component reaction of diazoacetates with indoles and enals by iridium/iminium co-catalysis.
Authors of publication	Li, Mingfeng; Guo, Xin; Jin, Weifeng; Zheng, Qing; Liu, Shunying; Hu, Wenhao
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	13
Pages of publication	2736 - 2739
a	8.8669 ± 0.0005 Å
b	14.7074 ± 0.0007 Å
c	17.9059 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2335.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
177637 (current)	2016-03-05	cif/ Updating files of 7118269 Original log message: Adding full bibliography for 7118269.cif.	7118269.cif
173481	2016-01-05	cif/ Adding structures of 7118269 via cif-deposit CGI script.	7118269.cif